GENERAL INFO

Title: /H 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248770
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C22H34O7Si
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1674.33287748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5900 -0.5654 -1.1207 2.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1519 -166.6298 -193.8497 -2.5590 5.6903 -11.9846

JOB |

Energies

Energy Value Units
SCF Done: -1674.33287748 Eh
Zero-point correction 0.540784 Eh
Thermal correction to Energy 0.575860 Eh
Thermal correction to Enthalpy 0.576804 Eh
Thermal correction to Gibbs Free Energy 0.473719 Eh
Sum of electronic and zero-point Energies -1673.792094 Eh
Sum of electronic and thermal Energies -1673.757018 Eh
Sum of electronic and thermal Enthalpies -1673.756073 Eh
Sum of electronic and thermal Free Energies -1673.859158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5900 -0.5654 -1.1207 2.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1518 -166.6298 -193.8497 -2.5590 5.6904 -11.9846

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